This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
cluster:214 [2022/08/02 18:25] hmeij07 [Amber22] |
cluster:214 [2022/08/03 14:05] hmeij07 |
||
---|---|---|---|
Line 531: | Line 531: | ||
</ | </ | ||
- | ** Example script run.centos for cpui or gpu run** (queues mwgpu, exx96) | + | ** Example script run.centos for cpus or gpu run** (queues mwgpu, exx96) |
< | < | ||
Line 642: | Line 642: | ||
==== Amber22 ==== | ==== Amber22 ==== | ||
- | First establish a successfull run with the **run.rocky** | + | Amber22 is somehow incompatible |
+ | |||
+ | https:// | ||
+ | " | ||
< | < | ||
- | module load amber/22 | + | [hmeij@n79 src]$ echo $AMBERHOME |
+ | / | ||
- | # if the module does not show up in the output of | + | [hmeij@n79 src]$ which mpirun mpicc |
+ | / | ||
+ | / | ||
- | module avail | + | </ |
- | # treat your cache as out of date | + | First establish a successful run with the **run.rocky** script for Amber20 (listed above). Then change the module in your script. (for queues amber128 [n78] and test [n100-n101] for gpus and mw128 and tinymem for cpus) |
- | module --ignore_cache avail | + | < |
- | </code> | + | module load amber/22 |
- | Amber22 is somehow incompatible with CentOS/ | + | # if the module does not show up in the output of your console |
- | https:// | + | module avail |
- | " | + | |
- | < | + | # treat your module cache as out of date |
- | [hmeij@n79 src]$ echo $AMBERHOME | + | module --ignore_cache avail |
- | / | + | |
- | [hmeij@n79 src]$ which mpirun mpicc | + | |
- | / | + | |
- | / | + | |
</ | </ | ||
- | First establish a successfull | + | First establish a success full run with the **run.centos** script for Amber20 (listed above, for cpus or gpus on queues mwgpu and exx96). |
+ | |||
+ | Then edit the script | ||
< | < | ||
# comment out the 2 export lines pointing to openmpi | # comment out the 2 export lines pointing to openmpi | ||
- | # mpi is setup by sourcing the amber.sh file | + | ##export PATH=/ |
+ | ##export LD_LIBRARY_PATH=/ | ||
+ | # additional gcc 6.5.0 | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
- | < | + | # edit or add correct source line, which and ldd lines just for debugging |
+ | ###source / | ||
+ | ###source / | ||
+ | source / | ||
+ | which nvcc mpirun python | ||
+ | ldd `which pmemd.cuda_SPFP` | ||
+ | |||
+ | </code> | ||
\\ | \\ |